Navigation

HEAS Data Platform · Materials Science Database

NaBTeO5

Alexandria ALEX

Alex-ID: agm005064367 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaBTeO5
Alex-ID
agm005064367
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.67
ų
Cell a
5.2507
Å
Cell b
5.2507
Å
Cell c
7.1022
Å
α angle
106.31
°
β angle
106.31
°
γ angle
103.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBTeO5
Na
2.00 · 12.5%
B
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-1.9635
eV/atom
Corrected total energy
-103.2737
eV
Raw total energy
-96.2508
eV

Electronic Structure

Indirect band gap
1.6384
eV
Direct band gap
1.6384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

TeO3 Na2Te2O7 Na2B8O13

Computed at

2022-07-12 12:01:42.830653

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005064367).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005064367
data_agm005064367
_cell_length_a     5.25068
_cell_length_b     5.25068
_cell_length_c     7.10221
_cell_angle_alpha  106.31315
_cell_angle_beta   106.31315
_cell_angle_gamma  103.50246
_cell_volume       169.66806
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.34845 0.65155 0.25000 1.00000
  Na2 Na 0.65155 0.34845 0.75000 1.00000
  B1 B 0.68956 0.31044 0.25000 1.00000
  B2 B 0.31044 0.68956 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.09118 0.90882 0.25000 1.00000
  O2 O 0.90882 0.09118 0.75000 1.00000
  O3 O 0.89322 0.31622 0.13726 1.00000
  O4 O 0.10678 0.68378 0.86274 1.00000
  O5 O 0.68378 0.10678 0.36274 1.00000
  O6 O 0.31622 0.89322 0.63726 1.00000
  O7 O 0.75757 0.60645 0.40621 1.00000
  O8 O 0.24243 0.39355 0.59379 1.00000
  O9 O 0.39355 0.24243 0.09379 1.00000
  O10 O 0.60645 0.75757 0.90621 1.00000
Get direct link